./iterations/neb0_image04_iter165_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:11:12
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.465 0.248 0.487- 6 1.64 5 1.64
2 0.538 0.497 0.412- 6 1.64 8 1.65
3 0.300 0.353 0.677- 5 1.63 7 1.65
4 0.297 0.592 0.570- 18 0.97 7 1.65
5 0.326 0.231 0.572- 9 1.49 10 1.49 3 1.63 1 1.64
6 0.590 0.345 0.443- 11 1.49 12 1.50 2 1.64 1 1.64
7 0.257 0.510 0.707- 14 1.48 13 1.49 4 1.65 3 1.65
8 0.555 0.661 0.399- 15 1.48 17 1.49 16 1.50 2 1.65
9 0.338 0.106 0.652- 5 1.49
10 0.215 0.220 0.472- 5 1.49
11 0.649 0.289 0.318- 6 1.49
12 0.692 0.345 0.552- 6 1.50
13 0.111 0.519 0.737- 7 1.49
14 0.342 0.554 0.820- 7 1.48
15 0.427 0.733 0.417- 8 1.48
16 0.607 0.692 0.262- 8 1.50
17 0.650 0.710 0.503- 8 1.49
18 0.250 0.667 0.533- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.465443680 0.248318690 0.487084390
0.538454520 0.497227410 0.412074880
0.300385290 0.353468850 0.676592480
0.297204460 0.591971170 0.569927180
0.325808430 0.230872370 0.571747710
0.589754890 0.345016050 0.442754990
0.256985290 0.509626800 0.706815190
0.554939320 0.660701880 0.398972050
0.338120070 0.106396420 0.652032010
0.215452160 0.219626290 0.472003620
0.648762660 0.289454180 0.317879500
0.692084070 0.344585210 0.552264160
0.111319880 0.518511610 0.736599070
0.342141130 0.554382830 0.819879290
0.427061850 0.732932700 0.417040670
0.606676340 0.691519840 0.262113290
0.649606550 0.710455790 0.502736340
0.249885460 0.667449770 0.532541230
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.46544368 0.24831869 0.48708439
0.53845452 0.49722741 0.41207488
0.30038529 0.35346885 0.67659248
0.29720446 0.59197117 0.56992718
0.32580843 0.23087237 0.57174771
0.58975489 0.34501605 0.44275499
0.25698529 0.50962680 0.70681519
0.55493932 0.66070188 0.39897205
0.33812007 0.10639642 0.65203201
0.21545216 0.21962629 0.47200362
0.64876266 0.28945418 0.31787950
0.69208407 0.34458521 0.55226416
0.11131988 0.51851161 0.73659907
0.34214113 0.55438283 0.81987929
0.42706185 0.73293270 0.41704067
0.60667634 0.69151984 0.26211329
0.64960655 0.71045579 0.50273634
0.24988546 0.66744977 0.53254123
position of ions in cartesian coordinates (Angst):
4.65443680 2.48318690 4.87084390
5.38454520 4.97227410 4.12074880
3.00385290 3.53468850 6.76592480
2.97204460 5.91971170 5.69927180
3.25808430 2.30872370 5.71747710
5.89754890 3.45016050 4.42754990
2.56985290 5.09626800 7.06815190
5.54939320 6.60701880 3.98972050
3.38120070 1.06396420 6.52032010
2.15452160 2.19626290 4.72003620
6.48762660 2.89454180 3.17879500
6.92084070 3.44585210 5.52264160
1.11319880 5.18511610 7.36599070
3.42141130 5.54382830 8.19879290
4.27061850 7.32932700 4.17040670
6.06676340 6.91519840 2.62113290
6.49606550 7.10455790 5.02736340
2.49885460 6.67449770 5.32541230
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3638274E+03 (-0.1435583E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.20198332
-Hartree energ DENC = -2750.49388587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94963109
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00022637
eigenvalues EBANDS = -275.55493924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.82738093 eV
energy without entropy = 363.82760730 energy(sigma->0) = 363.82745638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3630718E+03 (-0.3502224E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.20198332
-Hartree energ DENC = -2750.49388587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94963109
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00553201
eigenvalues EBANDS = -638.63253493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.75554362 eV
energy without entropy = 0.75001161 energy(sigma->0) = 0.75369961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9674703E+02 (-0.9643801E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.20198332
-Hartree energ DENC = -2750.49388587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94963109
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01872439
eigenvalues EBANDS = -735.39275530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.99148437 eV
energy without entropy = -96.01020877 energy(sigma->0) = -95.99772584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4222055E+01 (-0.4212484E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.20198332
-Hartree energ DENC = -2750.49388587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94963109
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02350754
eigenvalues EBANDS = -739.61959301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21353893 eV
energy without entropy = -100.23704648 energy(sigma->0) = -100.22137478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.7937246E-01 (-0.7934082E-01)
number of electron 50.0000042 magnetization
augmentation part 2.6864077 magnetization
Broyden mixing:
rms(total) = 0.22330E+01 rms(broyden)= 0.22320E+01
rms(prec ) = 0.27467E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.20198332
-Hartree energ DENC = -2750.49388587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94963109
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02309684
eigenvalues EBANDS = -739.69855477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29291140 eV
energy without entropy = -100.31600824 energy(sigma->0) = -100.30061034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8696742E+01 (-0.3098917E+01)
number of electron 50.0000038 magnetization
augmentation part 2.1236379 magnetization
Broyden mixing:
rms(total) = 0.11633E+01 rms(broyden)= 0.11629E+01
rms(prec ) = 0.13006E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1740
1.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.20198332
-Hartree energ DENC = -2854.71637814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.68685793
PAW double counting = 3114.14101895 -3052.57927710
entropy T*S EENTRO = 0.02827432
eigenvalues EBANDS = -631.99379958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.59616910 eV
energy without entropy = -91.62444342 energy(sigma->0) = -91.60559387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8598091E+00 (-0.1789493E+00)
number of electron 50.0000037 magnetization
augmentation part 2.0374843 magnetization
Broyden mixing:
rms(total) = 0.48390E+00 rms(broyden)= 0.48384E+00
rms(prec ) = 0.59361E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
1.1343 1.4166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.20198332
-Hartree energ DENC = -2881.99474637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.80266051
PAW double counting = 4740.53227304 -4679.09722862
entropy T*S EENTRO = 0.02685525
eigenvalues EBANDS = -605.84330829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73635996 eV
energy without entropy = -90.76321520 energy(sigma->0) = -90.74531171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4082756E+00 (-0.5650401E-01)
number of electron 50.0000037 magnetization
augmentation part 2.0590155 magnetization
Broyden mixing:
rms(total) = 0.16247E+00 rms(broyden)= 0.16245E+00
rms(prec ) = 0.22865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4612
2.1727 1.1054 1.1054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.20198332
-Hartree energ DENC = -2898.12430831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08441149
PAW double counting = 5483.53391327 -5422.11028788
entropy T*S EENTRO = 0.02710495
eigenvalues EBANDS = -590.57605241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32808438 eV
energy without entropy = -90.35518933 energy(sigma->0) = -90.33711936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9486756E-01 (-0.1334969E-01)
number of electron 50.0000037 magnetization
augmentation part 2.0628555 magnetization
Broyden mixing:
rms(total) = 0.43762E-01 rms(broyden)= 0.43740E-01
rms(prec ) = 0.92148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4938
2.3658 1.1182 1.1182 1.3730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.20198332
-Hartree energ DENC = -2914.37348485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08544704
PAW double counting = 5771.61585074 -5710.24586415
entropy T*S EENTRO = 0.02705506
eigenvalues EBANDS = -575.17935518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23321682 eV
energy without entropy = -90.26027188 energy(sigma->0) = -90.24223517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.9016830E-02 (-0.4885246E-02)
number of electron 50.0000037 magnetization
augmentation part 2.0517533 magnetization
Broyden mixing:
rms(total) = 0.34417E-01 rms(broyden)= 0.34402E-01
rms(prec ) = 0.60736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5552
2.2645 2.2645 0.9409 1.1532 1.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.20198332
-Hartree energ DENC = -2923.38141515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46010959
PAW double counting = 5811.73011002 -5750.37550126
entropy T*S EENTRO = 0.02718660
eigenvalues EBANDS = -566.52182430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22419999 eV
energy without entropy = -90.25138659 energy(sigma->0) = -90.23326219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.5064855E-02 (-0.1115926E-02)
number of electron 50.0000037 magnetization
augmentation part 2.0578553 magnetization
Broyden mixing:
rms(total) = 0.14359E-01 rms(broyden)= 0.14347E-01
rms(prec ) = 0.34947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5235
2.4620 2.4620 1.1555 1.1555 0.9530 0.9530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.20198332
-Hartree energ DENC = -2924.82314037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39355191
PAW double counting = 5743.46941793 -5682.07082209
entropy T*S EENTRO = 0.02680223
eigenvalues EBANDS = -565.06220897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22926484 eV
energy without entropy = -90.25606708 energy(sigma->0) = -90.23819892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.1972398E-02 (-0.3928194E-03)
number of electron 50.0000037 magnetization
augmentation part 2.0580476 magnetization
Broyden mixing:
rms(total) = 0.13516E-01 rms(broyden)= 0.13515E-01
rms(prec ) = 0.25702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5269
2.7868 2.5956 1.1645 1.1645 0.9420 1.0174 1.0174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.20198332
-Hartree energ DENC = -2927.54828557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48129774
PAW double counting = 5749.93701434 -5688.53373630
entropy T*S EENTRO = 0.02700126
eigenvalues EBANDS = -562.43166324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23123724 eV
energy without entropy = -90.25823851 energy(sigma->0) = -90.24023766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3379604E-02 (-0.2694931E-03)
number of electron 50.0000037 magnetization
augmentation part 2.0554473 magnetization
Broyden mixing:
rms(total) = 0.73174E-02 rms(broyden)= 0.73103E-02
rms(prec ) = 0.15245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6702
3.4862 2.3862 2.3862 1.1386 1.1386 0.9512 0.9375 0.9375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.20198332
-Hartree energ DENC = -2929.25197186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51284857
PAW double counting = 5746.80621330 -5685.40044044
entropy T*S EENTRO = 0.02714619
eigenvalues EBANDS = -560.76554712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23461685 eV
energy without entropy = -90.26176304 energy(sigma->0) = -90.24366558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.4112140E-02 (-0.1053581E-03)
number of electron 50.0000037 magnetization
augmentation part 2.0547976 magnetization
Broyden mixing:
rms(total) = 0.55490E-02 rms(broyden)= 0.55479E-02
rms(prec ) = 0.90381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8063
4.8669 2.6246 2.3483 1.1934 1.1934 1.1293 0.9282 0.9864 0.9864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.20198332
-Hartree energ DENC = -2930.68847305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54357057
PAW double counting = 5753.39860540 -5691.98969811
entropy T*S EENTRO = 0.02711842
eigenvalues EBANDS = -559.36698672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23872899 eV
energy without entropy = -90.26584741 energy(sigma->0) = -90.24776846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2439285E-02 (-0.4268410E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0551311 magnetization
Broyden mixing:
rms(total) = 0.23289E-02 rms(broyden)= 0.23275E-02
rms(prec ) = 0.44653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8592
5.6711 2.6995 2.2243 1.7875 1.1554 1.1554 0.9577 0.9577 0.9916 0.9916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.20198332
-Hartree energ DENC = -2930.93408165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53361936
PAW double counting = 5744.80266178 -5683.39368510
entropy T*S EENTRO = 0.02709362
eigenvalues EBANDS = -559.11391080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24116827 eV
energy without entropy = -90.26826189 energy(sigma->0) = -90.25019948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.1629505E-02 (-0.2504930E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0558294 magnetization
Broyden mixing:
rms(total) = 0.23320E-02 rms(broyden)= 0.23306E-02
rms(prec ) = 0.34807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8970
6.1535 2.9489 2.1795 2.1795 1.0159 1.0159 1.2215 1.2215 1.0284 0.9514
0.9514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.20198332
-Hartree energ DENC = -2930.82380454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52087165
PAW double counting = 5743.24382533 -5681.83339415
entropy T*S EENTRO = 0.02707075
eigenvalues EBANDS = -559.21450133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24279778 eV
energy without entropy = -90.26986853 energy(sigma->0) = -90.25182136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.7953009E-03 (-0.1075974E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0560205 magnetization
Broyden mixing:
rms(total) = 0.15542E-02 rms(broyden)= 0.15538E-02
rms(prec ) = 0.21374E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8786
6.3949 3.0799 2.4321 2.2213 1.3509 1.0292 1.0292 1.1210 1.1210 0.9192
0.9222 0.9222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.20198332
-Hartree energ DENC = -2930.83214057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51865775
PAW double counting = 5745.14086002 -5683.73057283
entropy T*S EENTRO = 0.02708079
eigenvalues EBANDS = -559.20461275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24359308 eV
energy without entropy = -90.27067387 energy(sigma->0) = -90.25262001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1940578E-03 (-0.4244994E-05)
number of electron 50.0000037 magnetization
augmentation part 2.0556121 magnetization
Broyden mixing:
rms(total) = 0.78655E-03 rms(broyden)= 0.78557E-03
rms(prec ) = 0.11516E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9259
6.9357 3.6515 2.5688 2.2275 1.3383 1.1370 1.1370 0.9386 0.9887 1.0747
1.0747 0.9821 0.9821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.20198332
-Hartree energ DENC = -2930.88610875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52168300
PAW double counting = 5747.12339833 -5685.71400108
entropy T*S EENTRO = 0.02709228
eigenvalues EBANDS = -559.15298543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24378714 eV
energy without entropy = -90.27087942 energy(sigma->0) = -90.25281790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 452
total energy-change (2. order) :-0.1270304E-03 (-0.1606855E-05)
number of electron 50.0000037 magnetization
augmentation part 2.0554867 magnetization
Broyden mixing:
rms(total) = 0.31934E-03 rms(broyden)= 0.31876E-03
rms(prec ) = 0.53782E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9691
7.3856 4.1496 2.6097 2.3437 1.6703 1.2094 1.2094 1.1105 0.9652 0.9652
1.0147 1.0147 0.9597 0.9597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.20198332
-Hartree energ DENC = -2930.89898173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52214544
PAW double counting = 5747.27178227 -5685.86254551
entropy T*S EENTRO = 0.02709066
eigenvalues EBANDS = -559.14053982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24391417 eV
energy without entropy = -90.27100482 energy(sigma->0) = -90.25294438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.9419389E-04 (-0.1261876E-05)
number of electron 50.0000037 magnetization
augmentation part 2.0554387 magnetization
Broyden mixing:
rms(total) = 0.34588E-03 rms(broyden)= 0.34573E-03
rms(prec ) = 0.46661E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9906
7.5762 4.5619 2.6776 2.4533 2.0369 1.0936 1.0936 0.9953 0.9953 1.1476
1.1476 1.2029 0.9842 0.9842 0.9093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.20198332
-Hartree energ DENC = -2930.89434344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52216133
PAW double counting = 5747.21383137 -5685.80462720
entropy T*S EENTRO = 0.02709025
eigenvalues EBANDS = -559.14525519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24400836 eV
energy without entropy = -90.27109861 energy(sigma->0) = -90.25303844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3450950E-04 (-0.3872522E-06)
number of electron 50.0000037 magnetization
augmentation part 2.0554446 magnetization
Broyden mixing:
rms(total) = 0.23081E-03 rms(broyden)= 0.23076E-03
rms(prec ) = 0.28730E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9921
7.6967 4.6728 2.6368 2.2967 2.2967 1.5909 1.0940 1.0940 1.2057 1.2057
1.0988 1.0988 0.9562 0.9562 0.9867 0.9867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.20198332
-Hartree energ DENC = -2930.88377637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52181009
PAW double counting = 5746.96300503 -5685.55371606
entropy T*S EENTRO = 0.02709167
eigenvalues EBANDS = -559.15559174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24404287 eV
energy without entropy = -90.27113454 energy(sigma->0) = -90.25307343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 430
total energy-change (2. order) :-0.1240848E-04 (-0.3811022E-06)
number of electron 50.0000037 magnetization
augmentation part 2.0555104 magnetization
Broyden mixing:
rms(total) = 0.27466E-03 rms(broyden)= 0.27454E-03
rms(prec ) = 0.34663E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9820
7.7960 4.8481 2.7609 2.7609 2.2346 1.7338 1.1351 1.1351 1.0008 1.0008
1.1386 1.1386 1.1107 1.0408 1.0408 0.9276 0.8910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.20198332
-Hartree energ DENC = -2930.87738908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52143333
PAW double counting = 5746.46767456 -5685.05827375
entropy T*S EENTRO = 0.02709163
eigenvalues EBANDS = -559.16172648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24405528 eV
energy without entropy = -90.27114691 energy(sigma->0) = -90.25308582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1949681E-05 (-0.8175998E-07)
number of electron 50.0000037 magnetization
augmentation part 2.0555104 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.20198332
-Hartree energ DENC = -2930.87800434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52145210
PAW double counting = 5746.30950529 -5684.90008222
entropy T*S EENTRO = 0.02708999
eigenvalues EBANDS = -559.16115257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24405723 eV
energy without entropy = -90.27114721 energy(sigma->0) = -90.25308722
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6792 2 -79.6032 3 -79.5346 4 -79.5208 5 -93.0432
6 -93.0857 7 -92.9167 8 -92.6443 9 -39.5810 10 -39.5906
11 -39.6014 12 -39.6160 13 -39.5396 14 -39.3828 15 -39.6583
16 -39.5281 17 -39.5937 18 -43.9872
E-fermi : -5.6888 XC(G=0): -2.6518 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1651 2.00000
2 -23.9175 2.00000
3 -23.5616 2.00000
4 -23.2580 2.00000
5 -14.0889 2.00000
6 -13.4222 2.00000
7 -12.6170 2.00000
8 -11.4985 2.00000
9 -10.4421 2.00000
10 -9.8478 2.00000
11 -9.3427 2.00000
12 -9.2581 2.00000
13 -8.8117 2.00000
14 -8.7299 2.00000
15 -8.3490 2.00000
16 -8.0763 2.00000
17 -7.8190 2.00000
18 -7.2099 2.00000
19 -7.1729 2.00000
20 -6.9898 2.00000
21 -6.6997 2.00000
22 -6.3773 2.00001
23 -6.1628 2.00406
24 -5.9188 2.06902
25 -5.8304 1.92515
26 -0.0458 0.00000
27 0.2037 0.00000
28 0.5051 0.00000
29 0.6531 0.00000
30 0.9573 0.00000
31 1.1774 0.00000
32 1.4078 0.00000
33 1.5237 0.00000
34 1.6010 0.00000
35 1.7819 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1657 2.00000
2 -23.9179 2.00000
3 -23.5620 2.00000
4 -23.2585 2.00000
5 -14.0891 2.00000
6 -13.4225 2.00000
7 -12.6174 2.00000
8 -11.4993 2.00000
9 -10.4410 2.00000
10 -9.8484 2.00000
11 -9.3460 2.00000
12 -9.2580 2.00000
13 -8.8113 2.00000
14 -8.7291 2.00000
15 -8.3494 2.00000
16 -8.0774 2.00000
17 -7.8198 2.00000
18 -7.2101 2.00000
19 -7.1736 2.00000
20 -6.9919 2.00000
21 -6.7002 2.00000
22 -6.3793 2.00001
23 -6.1636 2.00399
24 -5.9162 2.06824
25 -5.8350 1.94028
26 0.1362 0.00000
27 0.2682 0.00000
28 0.4988 0.00000
29 0.5831 0.00000
30 0.8696 0.00000
31 1.0170 0.00000
32 1.3067 0.00000
33 1.4219 0.00000
34 1.6120 0.00000
35 1.7236 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1655 2.00000
2 -23.9178 2.00000
3 -23.5620 2.00000
4 -23.2587 2.00000
5 -14.0886 2.00000
6 -13.4225 2.00000
7 -12.6190 2.00000
8 -11.4992 2.00000
9 -10.4373 2.00000
10 -9.8506 2.00000
11 -9.3458 2.00000
12 -9.2615 2.00000
13 -8.8114 2.00000
14 -8.7248 2.00000
15 -8.3505 2.00000
16 -8.0786 2.00000
17 -7.8226 2.00000
18 -7.2090 2.00000
19 -7.1733 2.00000
20 -6.9910 2.00000
21 -6.6998 2.00000
22 -6.3739 2.00001
23 -6.1665 2.00376
24 -5.9204 2.06941
25 -5.8271 1.91362
26 0.0162 0.00000
27 0.2632 0.00000
28 0.4666 0.00000
29 0.7005 0.00000
30 0.9310 0.00000
31 1.0514 0.00000
32 1.1594 0.00000
33 1.5680 0.00000
34 1.6870 0.00000
35 1.7543 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1656 2.00000
2 -23.9179 2.00000
3 -23.5620 2.00000
4 -23.2586 2.00000
5 -14.0891 2.00000
6 -13.4225 2.00000
7 -12.6174 2.00000
8 -11.4992 2.00000
9 -10.4421 2.00000
10 -9.8484 2.00000
11 -9.3430 2.00000
12 -9.2590 2.00000
13 -8.8118 2.00000
14 -8.7303 2.00000
15 -8.3488 2.00000
16 -8.0781 2.00000
17 -7.8193 2.00000
18 -7.2103 2.00000
19 -7.1737 2.00000
20 -6.9908 2.00000
21 -6.7004 2.00000
22 -6.3773 2.00001
23 -6.1639 2.00397
24 -5.9195 2.06918
25 -5.8316 1.92938
26 0.0155 0.00000
27 0.2225 0.00000
28 0.5507 0.00000
29 0.6931 0.00000
30 0.7526 0.00000
31 1.2676 0.00000
32 1.3365 0.00000
33 1.4548 0.00000
34 1.5775 0.00000
35 1.6860 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1655 2.00000
2 -23.9179 2.00000
3 -23.5620 2.00000
4 -23.2587 2.00000
5 -14.0886 2.00000
6 -13.4225 2.00000
7 -12.6189 2.00000
8 -11.4993 2.00000
9 -10.4358 2.00000
10 -9.8508 2.00000
11 -9.3486 2.00000
12 -9.2609 2.00000
13 -8.8107 2.00000
14 -8.7235 2.00000
15 -8.3503 2.00000
16 -8.0789 2.00000
17 -7.8229 2.00000
18 -7.2085 2.00000
19 -7.1733 2.00000
20 -6.9923 2.00000
21 -6.6996 2.00000
22 -6.3753 2.00001
23 -6.1666 2.00375
24 -5.9171 2.06853
25 -5.8307 1.92607
26 0.1961 0.00000
27 0.3069 0.00000
28 0.5407 0.00000
29 0.5846 0.00000
30 0.8108 0.00000
31 1.0707 0.00000
32 1.1903 0.00000
33 1.3740 0.00000
34 1.4509 0.00000
35 1.7157 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1655 2.00000
2 -23.9178 2.00000
3 -23.5620 2.00000
4 -23.2587 2.00000
5 -14.0886 2.00000
6 -13.4224 2.00000
7 -12.6189 2.00000
8 -11.4991 2.00000
9 -10.4369 2.00000
10 -9.8508 2.00000
11 -9.3457 2.00000
12 -9.2620 2.00000
13 -8.8112 2.00000
14 -8.7246 2.00000
15 -8.3498 2.00000
16 -8.0798 2.00000
17 -7.8225 2.00000
18 -7.2087 2.00000
19 -7.1731 2.00000
20 -6.9910 2.00000
21 -6.6996 2.00000
22 -6.3734 2.00001
23 -6.1671 2.00371
24 -5.9203 2.06939
25 -5.8277 1.91587
26 0.0384 0.00000
27 0.2855 0.00000
28 0.5388 0.00000
29 0.7087 0.00000
30 0.8882 0.00000
31 0.9967 0.00000
32 1.3325 0.00000
33 1.4613 0.00000
34 1.5237 0.00000
35 1.6195 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1656 2.00000
2 -23.9180 2.00000
3 -23.5619 2.00000
4 -23.2586 2.00000
5 -14.0892 2.00000
6 -13.4225 2.00000
7 -12.6174 2.00000
8 -11.4993 2.00000
9 -10.4406 2.00000
10 -9.8486 2.00000
11 -9.3458 2.00000
12 -9.2583 2.00000
13 -8.8110 2.00000
14 -8.7289 2.00000
15 -8.3488 2.00000
16 -8.0785 2.00000
17 -7.8196 2.00000
18 -7.2095 2.00000
19 -7.1737 2.00000
20 -6.9921 2.00000
21 -6.6999 2.00000
22 -6.3787 2.00001
23 -6.1638 2.00397
24 -5.9161 2.06821
25 -5.8355 1.94185
26 0.1285 0.00000
27 0.3084 0.00000
28 0.5596 0.00000
29 0.6995 0.00000
30 0.8771 0.00000
31 0.9944 0.00000
32 1.2372 0.00000
33 1.3647 0.00000
34 1.5071 0.00000
35 1.6493 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1651 2.00000
2 -23.9175 2.00000
3 -23.5616 2.00000
4 -23.2582 2.00000
5 -14.0884 2.00000
6 -13.4222 2.00000
7 -12.6187 2.00000
8 -11.4989 2.00000
9 -10.4353 2.00000
10 -9.8507 2.00000
11 -9.3482 2.00000
12 -9.2610 2.00000
13 -8.8100 2.00000
14 -8.7230 2.00000
15 -8.3494 2.00000
16 -8.0798 2.00000
17 -7.8223 2.00000
18 -7.2074 2.00000
19 -7.1725 2.00000
20 -6.9918 2.00000
21 -6.6988 2.00000
22 -6.3742 2.00001
23 -6.1667 2.00374
24 -5.9165 2.06833
25 -5.8308 1.92642
26 0.1806 0.00000
27 0.3346 0.00000
28 0.5912 0.00000
29 0.6127 0.00000
30 0.8907 0.00000
31 1.1102 0.00000
32 1.2052 0.00000
33 1.3508 0.00000
34 1.4702 0.00000
35 1.6187 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.678 -16.760 -0.039 -0.019 0.006 0.049 0.024 -0.008
-16.760 20.565 0.049 0.024 -0.008 -0.062 -0.030 0.010
-0.039 0.049 -10.253 0.019 -0.049 12.666 -0.026 0.066
-0.019 0.024 0.019 -10.248 0.059 -0.026 12.659 -0.079
0.006 -0.008 -0.049 0.059 -10.337 0.066 -0.079 12.777
0.049 -0.062 12.666 -0.026 0.066 -15.565 0.034 -0.089
0.024 -0.030 -0.026 12.659 -0.079 0.034 -15.556 0.107
-0.008 0.010 0.066 -0.079 12.777 -0.089 0.107 -15.715
total augmentation occupancy for first ion, spin component: 1
3.017 0.576 0.135 0.065 -0.021 0.054 0.026 -0.009
0.576 0.140 0.126 0.061 -0.020 0.024 0.012 -0.004
0.135 0.126 2.285 -0.041 0.101 0.290 -0.026 0.068
0.065 0.061 -0.041 2.281 -0.120 -0.026 0.284 -0.082
-0.021 -0.020 0.101 -0.120 2.458 0.068 -0.082 0.405
0.054 0.024 0.290 -0.026 0.068 0.042 -0.008 0.019
0.026 0.012 -0.026 0.284 -0.082 -0.008 0.041 -0.023
-0.009 -0.004 0.068 -0.082 0.405 0.019 -0.023 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 110.13455 1086.77222 -239.70689 -35.25985 -145.54760 -637.57145
Hartree 865.71722 1487.58166 577.58899 -17.33552 -84.00738 -465.60927
E(xc) -204.41707 -203.46810 -204.52644 -0.08328 -0.23839 -0.35430
Local -1563.98509 -3119.57525 -929.59847 44.25261 218.55061 1093.48893
n-local 15.71026 15.35045 16.63169 -0.69361 0.05162 0.46450
augment 7.94110 6.29868 7.92627 0.65160 0.59089 0.21739
Kinetic 759.06722 716.30338 761.33343 8.80022 10.37590 8.73464
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2987529 -3.2039162 -2.8183909 0.3321718 -0.2243506 -0.6295501
in kB -3.6830098 -5.1332419 -4.5155620 0.5321981 -0.3594494 -1.0086509
external PRESSURE = -4.4439379 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.480E+02 0.176E+03 0.653E+02 0.505E+02 -.192E+03 -.730E+02 -.251E+01 0.160E+02 0.774E+01 -.863E-04 -.908E-04 0.155E-03
-.531E+02 -.516E+02 0.101E+03 0.395E+02 0.497E+02 -.105E+03 0.137E+02 0.188E+01 0.372E+01 0.104E-03 0.144E-04 0.275E-04
0.653E+02 0.797E+02 -.165E+03 -.614E+02 -.852E+02 0.180E+03 -.395E+01 0.558E+01 -.152E+02 -.213E-03 -.139E-03 -.153E-03
0.527E+02 -.131E+03 0.363E+02 -.240E+02 0.115E+03 -.479E+02 -.287E+02 0.160E+02 0.116E+02 0.120E-04 -.885E-05 0.316E-03
0.971E+02 0.150E+03 0.151E+01 -.994E+02 -.152E+03 -.164E+01 0.224E+01 0.268E+01 0.123E+00 -.617E-03 -.479E-03 0.141E-03
-.163E+03 0.636E+02 0.392E+02 0.166E+03 -.646E+02 -.397E+02 -.361E+01 0.114E+01 0.478E+00 0.600E-03 0.414E-03 -.246E-03
0.914E+02 -.689E+02 -.154E+03 -.924E+02 0.711E+02 0.156E+03 0.122E+01 -.234E+01 -.227E+01 -.120E-03 0.294E-03 0.145E-03
-.530E+02 -.145E+03 0.492E+02 0.539E+02 0.149E+03 -.497E+02 -.783E+00 -.427E+01 0.408E+00 -.282E-04 0.388E-04 0.500E-04
0.474E+01 0.444E+02 -.254E+02 -.447E+01 -.471E+02 0.272E+02 -.274E+00 0.265E+01 -.173E+01 -.405E-04 -.316E-04 -.251E-04
0.417E+02 0.193E+02 0.297E+02 -.440E+02 -.195E+02 -.318E+02 0.230E+01 0.246E+00 0.211E+01 -.768E-05 -.397E-04 0.291E-04
-.299E+02 0.221E+02 0.404E+02 0.311E+02 -.233E+02 -.430E+02 -.126E+01 0.117E+01 0.266E+01 0.351E-04 -.355E-04 0.162E-04
-.442E+02 0.750E+01 -.273E+02 0.462E+02 -.745E+01 0.296E+02 -.212E+01 0.331E-01 -.225E+01 0.320E-04 -.229E-04 -.351E-04
0.467E+02 -.863E+01 -.217E+02 -.498E+02 0.881E+01 0.223E+02 0.308E+01 -.172E+00 -.633E+00 0.146E-04 -.723E-05 0.690E-05
-.147E+02 -.199E+02 -.464E+02 0.165E+02 0.209E+02 0.489E+02 -.187E+01 -.955E+00 -.242E+01 -.277E-04 0.200E-04 -.152E-04
0.178E+02 -.368E+02 0.122E+02 -.206E+02 0.383E+02 -.119E+02 0.269E+01 -.154E+01 -.426E+00 0.568E-04 0.388E-04 0.925E-05
-.179E+02 -.199E+02 0.386E+02 0.190E+02 0.205E+02 -.414E+02 -.104E+01 -.636E+00 0.282E+01 -.212E-04 0.398E-04 0.475E-04
-.318E+02 -.262E+02 -.203E+02 0.339E+02 0.272E+02 0.225E+02 -.195E+01 -.105E+01 -.217E+01 -.673E-04 0.195E-04 -.440E-04
0.568E+02 -.845E+02 0.381E+02 -.609E+02 0.911E+02 -.414E+02 0.394E+01 -.659E+01 0.346E+01 0.517E-05 0.566E-04 0.139E-04
-----------------------------------------------------------------------------------------------
0.189E+02 -.298E+02 -.807E+01 -.142E-13 0.284E-13 0.497E-13 -.189E+02 0.298E+02 0.806E+01 -.369E-03 0.820E-04 0.440E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65444 2.48319 4.87084 0.014930 0.073082 0.001561
5.38455 4.97227 4.12075 0.034919 -0.007120 0.007036
3.00385 3.53469 6.76592 -0.120427 0.036063 0.106583
2.97204 5.91971 5.69927 -0.030364 0.044935 -0.000275
3.25808 2.30872 5.71748 -0.028393 -0.088781 -0.004642
5.89755 3.45016 4.42755 0.166518 0.099441 -0.054753
2.56985 5.09627 7.06815 0.153983 -0.193470 -0.140396
5.54939 6.60702 3.98972 0.166037 -0.053155 -0.080812
3.38120 1.06396 6.52032 -0.010097 -0.030171 0.008077
2.15452 2.19626 4.72004 -0.030121 0.056692 0.047246
6.48763 2.89454 3.17879 -0.043776 -0.044640 -0.004329
6.92084 3.44585 5.52264 -0.101281 0.081310 -0.038477
1.11320 5.18512 7.36599 -0.003822 0.008981 0.013390
3.42141 5.54383 8.19879 -0.079975 0.022999 0.066722
4.27062 7.32933 4.17041 -0.088422 0.019189 -0.132096
6.06676 6.91520 2.62113 0.057281 -0.007094 0.043464
6.49607 7.10456 5.02736 0.088795 -0.000801 0.012838
2.49885 6.67450 5.32541 -0.145785 -0.017459 0.148861
-----------------------------------------------------------------------------------
total drift: 0.020557 0.005410 -0.005163
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2440572276 eV
energy without entropy= -90.2711472138 energy(sigma->0) = -90.25308722
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.977 0.005 4.217
2 1.231 2.979 0.004 4.215
3 1.233 2.981 0.005 4.219
4 1.240 2.965 0.010 4.215
5 0.670 0.958 0.312 1.940
6 0.668 0.957 0.313 1.938
7 0.673 0.958 0.301 1.932
8 0.686 0.977 0.205 1.867
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.151
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.153 0.001 0.000 0.154
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.76 1.15 26.08
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.804
User time (sec): 158.956
System time (sec): 0.848
Elapsed time (sec): 159.968
Maximum memory used (kb): 889716.
Average memory used (kb): N/A
Minor page faults: 170562
Major page faults: 0
Voluntary context switches: 2882